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[ CAS No. 5936-58-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5936-58-3
Chemical Structure| 5936-58-3
Structure of 5936-58-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5936-58-3 ]

CAS No. :5936-58-3 MDL No. :MFCD00466265
Formula : C9H11NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :WYOLDVOOOYZSJM-UHFFFAOYSA-N
M.W : 197.25 Pubchem ID :3108410
Synonyms :

Calculated chemistry of [ 5936-58-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.11
TPSA : 91.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 1.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.252 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (Ali) : -4.13
Solubility : 0.0146 mg/ml ; 0.0000741 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.79
Solubility : 3.16 mg/ml ; 0.016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 5936-58-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5936-58-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 5936-58-3 ]
  • Downstream synthetic route of [ 5936-58-3 ]

[ 5936-58-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 4506-71-2 ]
  • [ 5936-58-3 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2005, vol. 44, # 11, p. 2367 - 2371
[2] Synthetic Communications, 1997, vol. 27, # 3, p. 473 - 482
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 13, p. 3562 - 3569
[4] Pharmazie, 1980, vol. 35, # 5-6, p. 326 - 327
[5] Tetrahedron, 2008, vol. 64, # 7, p. 1430 - 1434
[6] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 7, p. 2358 - 2365
[7] Organic and Biomolecular Chemistry, 2016, vol. 14, # 25, p. 6119 - 6133
[8] Patent: WO2006/52722, 2006, A1, . Location in patent: Page/Page column 44
[9] Synthetic Communications, 2011, vol. 41, # 19, p. 2811 - 2821
[10] Patent: WO2015/158908, 2015, A1, . Location in patent: Page/Page column 50
[11] European Journal of Medicinal Chemistry, 2017, vol. 138, p. 38 - 50
[12] Patent: CN107253944, 2017, A, . Location in patent: Paragraph 0071; 0072; 0073
  • 2
  • [ 108-94-1 ]
  • [ 105-56-6 ]
  • [ 5936-58-3 ]
Reference: [1] Patent: WO2017/184947, 2017, A1, . Location in patent: Paragraph 00211; 00212
  • 3
  • [ 108-94-1 ]
  • [ 5936-58-3 ]
Reference: [1] Synthetic Communications, 2011, vol. 41, # 19, p. 2811 - 2821
[2] Organic and Biomolecular Chemistry, 2016, vol. 14, # 25, p. 6119 - 6133
[3] European Journal of Medicinal Chemistry, 2017, vol. 138, p. 38 - 50
[4] Patent: CN107253944, 2017, A,
  • 4
  • [ 6802-76-2 ]
  • [ 5936-58-3 ]
Reference: [1] Patent: CN107253944, 2017, A,
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